3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one

C17H15BrFNO — CID 4012700

IUPAC3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=CNc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H15BrFNO/c1-2-12-3-5-13(6-4-12)17(21)9-10-20-16-8-7-14(18)11-15(16)19/h3-11,20H,2H2,1H3
InChIKeyROIFGALLFCIIFD-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.96
Rot. Bonds5

About 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one

3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one (PubChem CID 4012700) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
PubChem CID4012700
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
SMILESCCc1ccc(C(=O)C=CNc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H15BrFNO/c1-2-12-3-5-13(6-4-12)17(21)9-10-20-16-8-7-14(18)11-15(16)19/h3-11,20H,2H2,1H3
InChIKeyROIFGALLFCIIFD-UHFFFAOYSA-N
XLogP4.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045921
3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4045664
(Z)-3-(2,4-dichloroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 18528061
(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
1-(4-ethylphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-en-1-one
CID 4654270
1-(4-ethylphenyl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 3564341
1-(4-bromophenyl)-3-(2-ethyl-5-methylanilino)prop-2-en-1-one
CID 171157213
4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one (CID 4012700) is 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one is CCc1ccc(C(=O)C=CNc2ccc(Br)cc2F)cc1.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one?
The InChIKey is ROIFGALLFCIIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-2-12-3-5-13(6-4-12)17(21)9-10-20-16-8-7-14(18)11-15(16)19/h3-11,20H,2H2,1H3.
What are the key properties of 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one?
3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one has a molecular weight of 348.22 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 4012700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).